scholarly journals α MIXING PROPERTIES, HITTING AND RETURNING TIME DISTRIBUTIONS FOR DIFFEOMORPHISMS WITH WEAK HYPERBOLIC PRODUCT STRUCTURE

2021 ◽  
Vol 131 (2) ◽  
pp. 83-111
Author(s):  
Jin Hatomoto
Keyword(s):  
Product Structure ◽  
Mixing Properties

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

2018 ◽  
Author(s):  
William A. Shirley ◽  
Brian P. Kelley ◽  
Yohann Potier ◽  
John H. Koschwanez ◽  
Robert Bruccoleri ◽  
...  
Keyword(s):  
Natural Products ◽  
Open Source ◽  
Natural Product ◽  
Gene Cluster ◽  
Public Domain ◽  
Product Structure ◽  
Fingerprint Matching ◽  
Ensemble Modeling ◽  
Chemical Structures ◽  
Source Gene

This pre-print explores ensemble modeling of natural product targets to match chemical structures to precursors found in large open-source gene cluster repository antiSMASH. Commentary on method, effectiveness, and limitations are enclosed. All structures are public domain molecules and have been reviewed for release.

On the Reaction of 2,5-Dihydroxy-[1,4]-benzoquinone with Diamines – Strain-induced Reactivity Effects

2020 ◽  
Vol 24 ◽  
Author(s):  
Hubert Hettegger ◽  
Andreas Hofinger ◽  
Thomas Rosenau
Keyword(s):  
Nucleophilic Substitution ◽  
Product Structure ◽  
Carbonyl Groups ◽  
Reaction Products ◽  
Double Bonds ◽  
Oh Groups ◽  
Natural Geometry ◽  
Quinoid Structure ◽  
Bond Localization

: The regioselectivity of the reaction of 2,5-dihydroxy-[1,4]-benzoquinone (DHBQ) with diamines could not be explained satisfactorily so far. In general, the reaction products can be derived from the tautomeric ortho-quinoid structure of a hypothetical 4,5-dihydroxy-[1,2]-benzoquinone. However, both aromatic and aliphatic 1,2-diamines form in some cases phenazines, formally by diimine formation on the quinoid carbonyl groups, and in other cases the corresponding 1,2- diamino-[1,2]-benzoquinones, by nucleophilic substitution of the OH groups, the regioselectivity apparently not following any discernible pattern. The reactivity was now explained by an adapted theory of strain-induced bond localization (SIBL). Here, the preservation of the "natural" geometry of the two quinoid C–C double bonds (C3=C4 and C5=C6) as well as the N–N distance of the co-reacting diamine are crucial. A decrease of the annulation angle sum (N–C4–C5 + C4–C5–N) is tolerated well and the 4,5-diamino-ortho-quinones, having relatively short N–N spacings are formed. An increase in the angular sum is energetically unfavorable, so that diamines with a larger N–N distance afford the corresponding ortho-quinone imines. Thus, for the reaction of DHBQ with diamines, exact predictions of the regioselectivity, and the resulting product structure, can be made on the basis of simple computations of bond spacings and product geometries.

scholarly journals Quasi-ideal Ehresmann transversals: The spined product structure

2021 ◽  
Vol 19 (1) ◽  
pp. 77-86
Author(s):  
Xiangjun Kong ◽  
Pei Wang ◽  
Jian Tang
Keyword(s):  
Structure Theorem ◽  
Product Structure ◽  
Abundant Semigroup ◽  
Spined Product ◽  
Equivalent Conditions

Abstract In any U-abundant semigroup with an Ehresmann transversal, two significant components R and L are introduced in this paper and described by Green’s ∼ \sim -relations. Some interesting properties associated with R and L are explored and some equivalent conditions for the Ehresmann transversal to be a quasi-ideal are acquired. Finally, a spined product structure theorem is established for a U-abundant semigroup with a quasi-ideal Ehresmann transversal by means of R and L.

scholarly journals Wheat Grinding Process with Low Moisture Content: A New Approach for Wholemeal Flour Production

Processes ◽  
2020 ◽  
Vol 9 (1) ◽  
pp. 32
Author(s):  
Waleed H. Hassoon ◽  
Dariusz Dziki ◽  
Antoni Miś ◽  
Beata Biernacka
Keyword(s):  
Particle Size ◽  
Moisture Content ◽  
Average Particle Size ◽  
Average Particle ◽  
Grinding Process ◽  
Mixing Properties ◽  
New Approach ◽  
Grain Moisture ◽  
Flour Production ◽  
And Storage

The objective of this study was to determine the grinding characteristics of wheat with a low moisture content. Two kinds of wheat—soft spelt wheat and hard Khorasan wheat—were dried at 45 °C to reduce the moisture content from 12% to 5% (wet basis). Air drying at 45 °C and storage in a climatic chamber (45 °C, 10% relative humidity) were the methods used for grain dehydration. The grinding process was carried out using a knife mill. After grinding, the particle size distribution, average particle size and grinding energy indices were determined. In addition, the dough mixing properties of wholemeal flour dough were studied using a farinograph. It was observed that decreasing the moisture content in wheat grains from 12% to 5% made the grinding process more effective. As a result, the average particle size of the ground material was decreased. This effect was found in both soft and hard wheat. Importantly, lowering the grain moisture led to about a twofold decrease in the required grinding energy. Moreover, the flour obtained from the dried grains showed higher water absorption and higher dough stability during mixing. However, the method of grain dehydration had little or no effect on the results of the grinding process or dough properties.

scholarly journals Simulation of Thermal Effects on the Flow Field in a Pilot-Scale Kiln

2021 ◽  
Author(s):  
I. A. Sofia Larsson ◽  
Anna-Lena Ljung ◽  
B. Daniel Marjavaara
Keyword(s):  
Flow Field ◽  
Coal Combustion ◽  
Thermal Effects ◽  
Iron Ore ◽  
Combustion Process ◽  
Pilot Scale ◽  
Mixing Properties ◽  
Process Gas ◽  
Mixing Rates ◽  
Computational Fluid Dynamics Cfd

AbstractThe flow field and coal combustion process in a pilot-scale iron ore pelletizing kiln is simulated using a computational fluid dynamics (CFD) model. The objective of the work is to investigate how the thermal effects from the flame affect the flow field. As expected, the combustion process with the resulting temperature rise and volume expansion leads to an increase of the velocity in the kiln. Apart from that, the overall flow field looks similar regardless of whether combustion is present or not. The flow field though affects the combustion process by controlling the mixing rates of fuel and air, governing the flame propagation. This shows the importance of correctly predicting the flow field in this type of kiln, with a large amount of process gas circulating, in order to optimize the combustion process. The results also justify the use of down-scaled, geometrically similar, water models to investigate kiln aerodynamics in general and mixing properties in particular. Even if the heat release from the flame is neglected, valuable conclusions regarding the flow field can still be drawn.

scholarly journals Natural product fragment combination to performance-diverse pseudo-natural products

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Michael Grigalunas ◽  
Annina Burhop ◽  
Sarah Zinken ◽  
Axel Pahl ◽  
José-Manuel Gally ◽  
...  
Keyword(s):  
Natural Products ◽  
Product Design ◽  
Natural Product ◽  
Chemical Space ◽  
Biological Evaluation ◽  
Product Structure ◽  
Biologically Relevant ◽  
Biologically Relevant Chemical Space

AbstractNatural product structure and fragment-based compound development inspire pseudo-natural product design through different combinations of a given natural product fragment set to compound classes expected to be chemically and biologically diverse. We describe the synthetic combination of the fragment-sized natural products quinine, quinidine, sinomenine, and griseofulvin with chromanone or indole-containing fragments to provide a 244-member pseudo-natural product collection. Cheminformatic analyses reveal that the resulting eight pseudo-natural product classes are chemically diverse and share both drug- and natural product-like properties. Unbiased biological evaluation by cell painting demonstrates that bioactivity of pseudo-natural products, guiding natural products, and fragments differ and that combination of different fragments dominates establishment of unique bioactivity. Identification of phenotypic fragment dominance enables design of compound classes with correctly predicted bioactivity. The results demonstrate that fusion of natural product fragments in different combinations and arrangements can provide chemically and biologically diverse pseudo-natural product classes for wider exploration of biologically relevant chemical space.

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